Literature DB >> 22450548

Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures.

Oxana V Kharissova1, Mario Osorio, Mario Sánchez Vázquez, Boris I Kharisov.   

Abstract

Using molecular mechanics (MM+), semi-empirical (PM6) and density functional theory (DFT) (B3LYP) methods we characterized bismuth nanotubes. In addition, we predicted the bismuth clusters {Bi(20)(C(5V)), Bi(24)(C(6v)), Bi(28)(C(1)), B(32)(D(3H)), Bi(60)(C(I))} and calculated their conductor properties.

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Year:  2012        PMID： 22450548     DOI： 10.1007/s00894-012-1401-8

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  4 in total

Review 1.  Template-based synthesis of nanorod, nanowire, and nanotube arrays.

Authors:  Guozhong Cao; Dawei Liu
Journal:  Adv Colloid Interface Sci       Date:  2007-07-26       Impact factor: 12.984

2.  High-yield synthesis and structure of double-walled bismuth-nanotubes.

Authors:  Regine Boldt; Martin Kaiser; Daniel Köhler; Frank Krumeich; Michael Ruck
Journal:  Nano Lett       Date:  2010-01       Impact factor: 11.189

3.  Size- and charge-dependent geometric and electronic structures of Bi n (Bi(-)n) clusters (n=2-13) by first-principles simulations.

Authors:  Liming Gao; Pinglin Li; Heqiang Lu; S F Li; Z X Guo
Journal:  J Chem Phys       Date:  2008-05-21       Impact factor: 3.488

4.  Charged fullerenes as high-capacity hydrogen storage media.

Authors:  Mina Yoon; Shenyuan Yang; Enge Wang; Zhenyu Zhang
Journal:  Nano Lett       Date:  2007-08-24       Impact factor: 11.189
  4 in total

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